Merge pull request #208 from naik-aakash/update_documentation

address doc review comments

.github/workflows/docs.yml

@@ -3,7 +3,7 @@ name: build-docs
 on:
   workflow_dispatch:
   push:
-    branches: [main]
+    branches: [ main ]
   release:
     types: [ published ]
 

README.md

@@ -3,7 +3,7 @@
 # Getting started
 <img src="https://raw.githubusercontent.com/JaGeo/LobsterPy/main/LobsterPyLogo.png" alt="LobsterPy Logo which consists of a green Python and a red Lobster" width="200"/>
 
-LobsterPy is a package that enables automatic analysis of LOBTSER outputs to get summarized bonding information and relevant bond plots. Additionally, one can also generate features for machine learning studies from LOBSTER outputs. One can download LOBSTER from [http://www.cohp.de](http://www.cohp.de).
+LobsterPy is a package that enables automatic analysis of LOBSTER outputs to get summarized bonding information and relevant bond plots. Additionally, one can also generate features for machine learning studies from LOBSTER outputs. One can download LOBSTER from [http://www.cohp.de](http://www.cohp.de).
 
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     <div style="background-color: #52a5ab; color: #ffffff; padding: 0px; position: absolute; top: 0; left: 0; right: 0; text-align: center;">

docs/fundamentals/index.ipynb

@@ -87,11 +87,11 @@
     "3. Perform numerical integration of the summed COHPs at each site to evaluate the bonding and antibonding integral and percentages below efermi.\n",
     "4. One can also set the `start` parameter when initializing the Analysis class object to set the start point of energy range below efermi for the integration. (Optional and useful if one wants to look at specific energy range below efermi)\n",
     "\n",
-    "Below is a visual depiction of the evaluation of bonding percentage (Step 3) from COHP data for a site.\n",
+    "Below is a visual depiction of the evaluation of bonding percentage (Step 3) from COHP data for a site with its relevant neighbours (i.e., bonds).\n",
     "\n",
     "![Bonding percentage evaluation](fundamentals_assets/bonding_percentage.png)\n",
     "\n",
-    "Similarly, the antibonding percentage is evaluated for the site from the COHP data.\n",
+    "Similarly, the antibonding percentage is evaluated for the site from the COHP data with its relevant neighbours (i.e., bonds).\n",
     "\n",
     ":::{note}\n",
     "Ideally, the $(bonding-antibonding) $ integral values should equal the summed ICOHP values at each site. However, as it is a known fact, numerical integration is bound to have some errors. Thus, we might not see this corroborate well for all cases.\n",
@@ -118,7 +118,7 @@
     "LobsterPy follows the following steps to evaluate the relevant orbitals contributing to the bonds automatically. Steps 1 to 3 are identical to the **Evaluating bonding and anti-bonding percentages**. Thus, for brevity, we will not relist them here and only list the steps further. The steps mentioned below are repeated for each symmetrically independent site:\n",
     "\n",
     "4. Read the list of available orbitals from `COHPCAR.lobster` at the site\n",
-    "5. Get summed cohps for each orbital using the bond label list (step 1)\n",
+    "5. Get summed COHPs for each orbital using the bond label list (step 1)\n",
     "6. Check if the total bonding and antibonding integrals obtained in step 3 are each greater than 0\n",
     "7. Evaluate the bonding integral (area under the curve) from COHP data for each orbital and store these values in two lists. One will have orbital pair names, and the other will have corresponding evaluated bonding integrals. Similarly, create two more lists with antibonding orbital pair names and corresponding antibonding integrals.\n",
     "8. Evaluate the orbital contribution percentages using the following formula:\n",